General Information of the Compound
| Compound ID |
CP0546457
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| Compound Name |
2-[3-(3-benzyl-4-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-1-yl)-5-fluoro-2-methylindol-1-yl]acetic acid
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| Structure |
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| Formula |
C26H26FN3O3
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| Molecular Weight |
447.51
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| Canonical SMILES |
Cc1c(C2=NN(Cc3ccccc3)C(=O)C3CCCCC23)c2cc(F)ccc2n1CC(O)=O
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| InChI |
InChI=1S/C26H26FN3O3/c1-16-24(21-13-18(27)11-12-22(21)29(16)15-23(31)32)25-19-9-5-6-10-20(19)26(33)30(28-25)14-17-7-3-2-4-8-17/h2-4,7-8,11-13,19-20H,5-6,9-10,14-15H2,1H3,(H,31,32)
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| InChIKey |
YEUCKJPQRHLXHN-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound